[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 561281
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CCc1ncccc1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C21H32N4O2S/c1-3-4-13-25-20(16-24(2)14-11-19-10-5-6-12-22-19)15-23-21(25)28(26,27)17-18-8-7-9-18/h5-6,10,12,15,18H,3-4,7-9,11,13-14,16-17H2,1-2H3
• InChIKey: XBXSACJWOUGNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[2-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2158697
• LogD (pH = 7.4): 2.965011
• Log P: 2.9909277
• 摩尔折射率: 112.7731 cm^3
• 极化性: 44.571396 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.85
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9